============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 -6.508 24.282 2.032 -99.200 -91.000 TYR 17 0.840 3.548 28.046 9.502 -99.200 -91.000 PHE 20 1.000 -11.586 24.293 12.572 -99.200 -91.000 TYR 21 0.840 -6.028 29.568 8.193 -99.200 -91.000 TYR 29 0.840 -7.060 29.320 -1.607 -99.200 -91.000 TYR 35 0.840 -3.008 25.008 -14.761 -99.200 -91.000 TRP 50 1.040 -11.845 30.213 4.019 -99.200 -91.000 TRP6 50 1.020 -9.621 30.827 4.665 -99.200 -91.000 HIS 63 0.900 11.348 33.580 -26.926 -99.200 -91.000 TYR 70 0.840 20.258 43.774 -25.708 -99.200 -91.000 PHE 75 1.000 15.494 34.452 -24.444 -99.200 -91.000 TYR 79 0.840 10.337 34.075 -21.435 -99.200 -91.000 TYR 81 0.840 2.855 36.237 -10.737 -99.200 -91.000 PHE 87 1.000 12.496 43.965 -22.941 -99.200 -91.000 TYR 91 0.840 26.030 52.888 -27.563 -99.200 -91.000 TYR 93 0.840 18.611 53.496 -32.061 -99.200 -91.000 TRP 109 1.040 7.633 38.590 -22.752 -99.200 -91.000 TRP6 109 1.020 8.764 38.370 -20.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA27 VAL 1 HA 0.01 -0.06 0.17 -0.75 4.13 3.50 1vveA27 VAL 1 HB -0.02 0.07 -0.15 -0.04 2.12 1.99 1vveA27 VAL 1 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1vveA27 VAL 1 HG23 -0.03 -0.04 -0.26 -0.04 0.95 0.58 1vveA27 LYS 2 H 0.03 0.16 0.13 -0.55 8.42 8.19 1vveA27 LYS 2 HA 0.06 0.15 0.92 -0.75 4.32 4.70 1vveA27 LYS 2 HB2 0.27 -0.12 0.09 -0.04 1.87 2.08 1vveA27 LYS 2 HB3 0.12 0.09 -0.12 -0.04 1.79 1.84 1vveA27 LYS 2 HG2 0.07 0.01 -0.13 -0.04 1.46 1.36 1vveA27 LYS 2 HG3 0.22 -0.01 -0.07 -0.04 1.46 1.56 1vveA27 LYS 2 HD2 0.08 0.04 -0.06 -0.04 1.69 1.71 1vveA27 LYS 2 HD3 0.05 0.02 0.07 -0.04 1.68 1.78 1vveA27 LYS 2 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.03 1vveA27 LYS 2 HE3 0.13 -0.00 -0.02 -0.04 2.99 3.05 1vveA27 CYS 3 H 0.10 -0.10 0.21 -0.55 8.50 8.16 1vveA27 CYS 3 HA -0.04 0.22 0.84 -0.75 4.58 4.85 1vveA27 CYS 3 HB2 -0.12 -0.08 -0.18 -0.04 2.97 2.54 1vveA27 CYS 3 HB3 -0.26 0.08 -0.14 -0.04 2.97 2.61 1vveA27 GLN 4 H -0.08 0.15 -0.01 -0.55 8.47 7.99 1vveA27 GLN 4 HA -0.97 -0.09 0.47 -0.75 4.36 3.02 1vveA27 GLN 4 HB2 -0.16 0.06 0.03 -0.04 2.15 2.04 1vveA27 GLN 4 HB3 -0.38 0.03 0.10 -0.04 2.02 1.73 1vveA27 GLN 4 HG2 -0.70 0.02 0.01 -0.04 2.40 1.69 1vveA27 GLN 4 HG3 -1.40 -0.14 -0.05 -0.04 2.39 0.76 1vveA27 GLN 4 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.89 1vveA27 GLN 4 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1vveA27 SER 5 H -0.12 -0.08 0.15 -0.55 8.46 7.87 1vveA27 SER 5 HA 0.31 0.07 0.36 -0.75 4.49 4.47 1vveA27 SER 5 HB2 0.32 0.05 0.22 -0.04 3.95 4.50 1vveA27 SER 5 HB3 0.09 -0.16 0.29 -0.04 3.93 4.10 1vveA27 PRO 6 HA -0.72 0.05 0.37 -0.51 4.44 3.63 1vveA27 PRO 6 HB2 -0.59 0.13 -0.05 -0.04 2.28 1.73 1vveA27 PRO 6 HB3 -2.10 -0.07 0.02 -0.04 2.02 -0.17 1vveA27 PRO 6 HG2 -0.44 0.01 -0.07 -0.04 2.03 1.49 1vveA27 PRO 6 HG3 -0.62 -0.07 -0.09 -0.04 2.03 1.21 1vveA27 PRO 6 HD2 0.29 0.12 0.12 -0.04 3.68 4.17 1vveA27 PRO 6 HD3 0.02 0.13 0.02 -0.04 3.65 3.78 1vveA27 PRO 7 HA -0.27 0.09 0.41 -0.51 4.44 4.16 1vveA27 PRO 7 HB2 -0.16 0.06 -0.09 -0.04 2.28 2.04 1vveA27 PRO 7 HB3 -0.14 0.02 0.05 -0.04 2.02 1.91 1vveA27 PRO 7 HG2 -0.18 0.02 -0.08 -0.04 2.03 1.75 1vveA27 PRO 7 HG3 -0.11 0.03 0.01 -0.04 2.03 1.92 1vveA27 PRO 7 HD2 -0.41 0.06 0.14 -0.04 3.68 3.43 1vveA27 PRO 7 HD3 -0.27 0.15 0.15 -0.04 3.65 3.64 1vveA27 SER 8 H -0.14 0.07 0.09 -0.55 8.46 7.94 1vveA27 SER 8 HA -0.22 0.06 0.58 -0.75 4.49 4.16 1vveA27 SER 8 HB2 -0.09 0.06 0.07 -0.04 3.95 3.95 1vveA27 SER 8 HB3 -0.04 -0.07 0.13 -0.04 3.93 3.91 1vveA27 ILE 9 H -0.57 0.20 0.09 -0.55 8.25 7.42 1vveA27 ILE 9 HA -0.14 -0.04 0.21 -0.75 4.18 3.46 1vveA27 ILE 9 HB -0.06 -0.10 0.08 -0.04 1.89 1.77 1vveA27 ILE 9 HG12 -1.19 -0.02 -0.07 -0.04 1.49 0.17 1vveA27 ILE 9 HG13 -0.37 0.23 -0.12 -0.04 1.21 0.90 1vveA27 ILE 9 HG23 -0.02 0.02 -0.00 -0.04 0.93 0.88 1vveA27 ILE 9 HD13 0.01 0.05 -0.30 -0.04 0.88 0.60 1vveA27 SER 10 H -0.04 0.09 0.09 -0.55 8.46 8.06 1vveA27 SER 10 HA -0.02 0.00 0.44 -0.75 4.49 4.15 1vveA27 SER 10 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 1vveA27 SER 10 HB3 0.00 -0.02 0.18 -0.04 3.93 4.06 1vveA27 ASN 11 H -0.04 0.11 0.22 -0.55 8.53 8.28 1vveA27 ASN 11 HA -0.10 -0.05 0.32 -0.75 4.76 4.18 1vveA27 ASN 11 HB2 0.15 0.26 -0.22 -0.04 2.88 3.03 1vveA27 ASN 11 HB3 -0.26 -0.07 0.19 -0.04 2.79 2.61 1vveA27 ASN 11 HD21 -0.18 -0.01 0.07 -0.04 7.03 6.87 1vveA27 ASN 11 HD22 -0.09 -0.02 0.03 -0.04 7.74 7.62 1vveA27 GLY 12 H -0.08 0.38 -0.53 -0.55 8.43 7.64 1vveA27 GLY 12 HA2 -0.05 -0.21 0.63 -0.51 4.01 3.87 1vveA27 GLY 12 HA3 -0.06 0.10 0.18 -0.51 4.01 3.72 1vveA27 ARG 13 H -0.07 0.08 -0.14 -0.55 8.46 7.78 1vveA27 ARG 13 HA -0.10 0.14 0.65 -0.75 4.34 4.28 1vveA27 ARG 13 HB2 -0.08 -0.03 -0.03 -0.04 1.90 1.72 1vveA27 ARG 13 HB3 -0.12 -0.03 0.03 -0.04 1.80 1.64 1vveA27 ARG 13 HG2 -0.10 0.03 0.02 -0.04 1.67 1.58 1vveA27 ARG 13 HG3 -0.08 0.04 -0.12 -0.04 1.67 1.47 1vveA27 ARG 13 HD2 -0.07 -0.02 -0.10 -0.04 3.22 2.99 1vveA27 ARG 13 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.06 1vveA27 HIS 14 H -0.19 0.22 0.07 -0.55 8.41 7.96 1vveA27 HIS 14 HA 0.06 0.07 0.68 -0.75 4.63 4.69 1vveA27 HIS 14 HB2 0.08 -0.04 -0.12 -0.04 3.26 3.15 1vveA27 HIS 14 HB3 -0.51 0.10 -0.39 -0.04 3.20 2.36 1vveA27 HIS 14 HD2 -0.19 -0.17 -0.20 -0.04 6.97 6.36 1vveA27 HIS 14 HE1 -0.02 -0.13 0.01 -0.04 7.75 7.56 1vveA27 ASN 15 H 0.05 0.30 0.04 -0.55 8.53 8.37 1vveA27 ASN 15 HA -0.14 0.23 0.93 -0.75 4.76 5.03 1vveA27 ASN 15 HB2 -0.08 -0.03 -0.05 -0.04 2.88 2.68 1vveA27 ASN 15 HB3 -0.03 -0.09 0.18 -0.04 2.79 2.80 1vveA27 ASN 15 HD21 -0.10 -0.01 -0.05 -0.04 7.03 6.83 1vveA27 ASN 15 HD22 -0.09 -0.03 -0.05 -0.04 7.74 7.53 1vveA27 GLY 16 H 0.05 0.14 0.16 -0.55 8.43 8.23 1vveA27 GLY 16 HA2 0.16 -0.05 0.47 -0.51 4.01 4.08 1vveA27 GLY 16 HA3 0.33 0.15 0.62 -0.51 4.01 4.60 1vveA27 TYR 17 H 0.34 0.23 0.31 -0.55 8.29 8.62 1vveA27 TYR 17 HA 0.06 0.03 0.33 -0.75 4.56 4.22 1vveA27 TYR 17 HB2 0.13 0.00 -0.66 -0.04 3.06 2.49 1vveA27 TYR 17 HB3 0.10 -0.03 0.08 -0.04 2.98 3.09 1vveA27 TYR 17 HD2 0.05 -0.01 0.09 -0.04 7.15 7.24 1vveA27 TYR 17 HE2 0.03 -0.03 0.04 -0.04 6.85 6.84 1vveA27 GLU 18 H 0.12 0.34 0.29 -0.55 8.60 8.81 1vveA27 GLU 18 HA 0.05 0.03 0.41 -0.75 4.29 4.03 1vveA27 GLU 18 HB2 -0.10 -0.23 0.16 -0.04 2.09 1.89 1vveA27 GLU 18 HB3 0.03 0.28 0.13 -0.04 1.99 2.39 1vveA27 GLU 18 HG2 -0.21 -0.15 -0.17 -0.04 2.34 1.77 1vveA27 GLU 18 HG3 -0.96 0.32 -0.16 -0.04 2.34 1.51 1vveA27 ASP 19 H 0.00 0.02 0.19 -0.55 8.40 8.07 1vveA27 ASP 19 HA 0.06 0.24 0.93 -0.75 4.63 5.10 1vveA27 ASP 19 HB2 0.15 -0.07 0.21 -0.04 2.71 2.96 1vveA27 ASP 19 HB3 0.21 -0.02 0.06 -0.04 2.70 2.92 1vveA27 PHE 20 H 0.20 -0.05 0.15 -0.55 8.34 8.09 1vveA27 PHE 20 HA 0.07 0.06 0.66 -0.75 4.62 4.67 1vveA27 PHE 20 HB2 -0.04 -0.02 0.13 -0.04 3.15 3.19 1vveA27 PHE 20 HB3 0.00 -0.08 0.10 -0.04 3.06 3.05 1vveA27 PHE 20 HD2 0.02 -0.10 -0.04 -0.04 7.28 7.12 1vveA27 PHE 20 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1vveA27 PHE 20 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1vveA27 TYR 21 H 0.28 -0.24 0.22 -0.55 8.29 8.00 1vveA27 TYR 21 HA 0.13 0.07 0.41 -0.75 4.56 4.41 1vveA27 TYR 21 HB2 0.26 0.30 -0.41 -0.04 3.06 3.17 1vveA27 TYR 21 HB3 -0.14 -0.13 -0.20 -0.04 2.98 2.46 1vveA27 TYR 21 HD2 0.43 -0.02 -0.17 -0.04 7.15 7.36 1vveA27 TYR 21 HE2 0.23 -0.02 -0.08 -0.04 6.85 6.94 1vveA27 THR 22 H 0.18 -0.16 0.26 -0.55 8.28 8.01 1vveA27 THR 22 HA 0.05 -0.19 0.49 -0.75 4.39 3.99 1vveA27 THR 22 HB 0.03 0.08 0.20 -0.04 4.32 4.59 1vveA27 THR 22 HG23 0.10 -0.01 0.07 -0.04 1.22 1.34 1vveA27 ASP 23 H -0.01 0.27 0.39 -0.55 8.40 8.49 1vveA27 ASP 23 HA -0.19 0.21 0.78 -0.75 4.63 4.67 1vveA27 ASP 23 HB2 -0.08 -0.09 -0.08 -0.04 2.71 2.42 1vveA27 ASP 23 HB3 -0.04 0.06 0.05 -0.04 2.70 2.72 1vveA27 GLY 24 H -0.14 0.22 0.37 -0.55 8.43 8.34 1vveA27 GLY 24 HA2 -0.08 -0.01 0.29 -0.51 4.01 3.71 1vveA27 GLY 24 HA3 -0.04 0.03 0.47 -0.51 4.01 3.96 1vveA27 SER 25 H -0.20 0.19 -0.47 -0.55 8.46 7.43 1vveA27 SER 25 HA -0.01 0.12 0.61 -0.75 4.49 4.45 1vveA27 SER 25 HB2 -0.53 -0.02 -0.14 -0.04 3.95 3.21 1vveA27 SER 25 HB3 0.30 0.07 0.07 -0.04 3.93 4.32 1vveA27 VAL 26 H -0.19 0.21 0.14 -0.55 8.24 7.85 1vveA27 VAL 26 HA 0.06 0.25 0.56 -0.75 4.13 4.25 1vveA27 VAL 26 HB -0.00 -0.09 -0.02 -0.04 2.12 1.96 1vveA27 VAL 26 HG13 -0.01 -0.09 -0.17 -0.04 0.97 0.66 1vveA27 VAL 26 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.68 1vveA27 VAL 27 H -0.01 0.29 0.01 -0.55 8.24 7.97 1vveA27 VAL 27 HA 0.04 0.15 0.84 -0.75 4.13 4.40 1vveA27 VAL 27 HB -0.41 -0.05 -0.00 -0.04 2.12 1.61 1vveA27 VAL 27 HG13 0.25 0.04 -0.37 -0.04 0.97 0.84 1vveA27 VAL 27 HG23 -0.11 0.03 -0.43 -0.04 0.95 0.39 1vveA27 THR 28 H 0.07 0.15 0.09 -0.55 8.28 8.03 1vveA27 THR 28 HA -0.00 0.08 0.21 -0.75 4.39 3.93 1vveA27 THR 28 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 1vveA27 THR 28 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1vveA27 TYR 29 H 0.04 0.18 0.26 -0.55 8.29 8.22 1vveA27 TYR 29 HA -0.01 0.01 0.57 -0.75 4.56 4.37 1vveA27 TYR 29 HB2 -0.04 -0.05 0.18 -0.04 3.06 3.10 1vveA27 TYR 29 HB3 -0.04 0.10 -0.10 -0.04 2.98 2.90 1vveA27 TYR 29 HD2 -0.06 -0.04 -0.10 -0.04 7.15 6.91 1vveA27 TYR 29 HE2 -0.30 -0.04 -0.05 -0.04 6.85 6.41 1vveA27 SER 30 H 0.03 0.27 -0.19 -0.55 8.46 8.03 1vveA27 SER 30 HA 0.02 0.09 0.47 -0.75 4.49 4.32 1vveA27 SER 30 HB2 -0.04 -0.15 -0.12 -0.04 3.95 3.60 1vveA27 SER 30 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.90 1vveA27 CYS 31 H 0.00 0.15 0.14 -0.55 8.50 8.24 1vveA27 CYS 31 HA -0.00 0.22 1.04 -0.75 4.58 5.08 1vveA27 CYS 31 HB2 0.01 -0.05 -0.11 -0.04 2.97 2.77 1vveA27 CYS 31 HB3 0.03 0.10 0.01 -0.04 2.97 3.07 1vveA27 ASN 32 H -0.04 0.60 0.16 -0.55 8.53 8.70 1vveA27 ASN 32 HA -0.06 -0.06 0.30 -0.75 4.76 4.18 1vveA27 ASN 32 HB2 -0.16 0.03 0.05 -0.04 2.88 2.76 1vveA27 ASN 32 HB3 -0.27 0.03 -0.01 -0.04 2.79 2.51 1vveA27 ASN 32 HD21 -0.09 -0.01 -0.01 -0.04 7.03 6.87 1vveA27 ASN 32 HD22 -0.09 -0.01 0.02 -0.04 7.74 7.62 1vveA27 SER 33 H -0.05 0.04 0.16 -0.55 8.46 8.06 1vveA27 SER 33 HA 0.01 0.07 0.45 -0.75 4.49 4.27 1vveA27 SER 33 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 1vveA27 SER 33 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 1vveA27 GLY 34 H 0.05 0.16 0.12 -0.55 8.43 8.21 1vveA27 GLY 34 HA2 0.07 -0.04 0.34 -0.51 4.01 3.87 1vveA27 GLY 34 HA3 0.11 0.16 0.72 -0.51 4.01 4.49 1vveA27 TYR 35 H 0.21 0.34 -0.66 -0.55 8.29 7.62 1vveA27 TYR 35 HA -0.02 0.07 0.63 -0.75 4.56 4.49 1vveA27 TYR 35 HB2 -0.03 0.03 -0.05 -0.04 3.06 2.98 1vveA27 TYR 35 HB3 -0.03 0.04 -0.19 -0.04 2.98 2.76 1vveA27 TYR 35 HD2 -0.02 0.07 -0.31 -0.04 7.15 6.84 1vveA27 TYR 35 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.70 1vveA27 SER 36 H -0.09 0.67 0.35 -0.55 8.46 8.84 1vveA27 SER 36 HA -0.02 0.06 0.60 -0.75 4.49 4.38 1vveA27 SER 36 HB2 -0.05 -0.08 -0.01 -0.04 3.95 3.78 1vveA27 SER 36 HB3 -0.11 -0.00 -0.19 -0.04 3.93 3.58 1vveA27 LEU 37 H -0.15 0.09 0.10 -0.55 8.37 7.87 1vveA27 LEU 37 HA -0.07 0.52 0.88 -0.75 4.35 4.93 1vveA27 LEU 37 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 1vveA27 LEU 37 HB3 -0.11 -0.11 0.20 -0.04 1.64 1.58 1vveA27 LEU 37 HG -0.06 0.03 -0.30 -0.04 1.64 1.27 1vveA27 LEU 37 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 1vveA27 LEU 37 HD23 -0.02 -0.05 -0.06 -0.04 0.89 0.72 1vveA27 ILE 38 H -0.12 0.29 0.07 -0.55 8.25 7.94 1vveA27 ILE 38 HA -0.30 0.14 0.72 -0.75 4.18 3.99 1vveA27 ILE 38 HB -0.06 -0.02 -0.03 -0.04 1.89 1.74 1vveA27 ILE 38 HG12 -0.09 -0.03 -0.05 -0.04 1.49 1.28 1vveA27 ILE 38 HG13 -0.07 0.09 -0.04 -0.04 1.21 1.15 1vveA27 ILE 38 HG23 -0.05 0.01 0.02 -0.04 0.93 0.87 1vveA27 ILE 38 HD13 -0.19 0.01 -0.49 -0.04 0.88 0.17 1vveA27 GLY 39 H -0.06 0.13 0.17 -0.55 8.43 8.13 1vveA27 GLY 39 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.77 1vveA27 GLY 39 HA3 -0.03 0.18 0.90 -0.51 4.01 4.56 1vveA27 ASN 40 H -0.02 0.15 0.01 -0.55 8.53 8.13 1vveA27 ASN 40 HA -0.00 0.01 0.47 -0.75 4.76 4.49 1vveA27 ASN 40 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.87 1vveA27 ASN 40 HB3 -0.04 0.20 0.05 -0.04 2.79 2.97 1vveA27 ASN 40 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1vveA27 ASN 40 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1vveA27 SER 41 H 0.01 0.12 0.11 -0.55 8.46 8.15 1vveA27 SER 41 HA -0.01 0.12 0.40 -0.75 4.49 4.24 1vveA27 SER 41 HB2 0.02 -0.02 0.19 -0.04 3.95 4.10 1vveA27 SER 41 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 1vveA27 GLY 42 H -0.06 0.80 -0.37 -0.55 8.43 8.25 1vveA27 GLY 42 HA2 -0.06 -0.15 -0.38 -0.51 4.01 2.91 1vveA27 GLY 42 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1vveA27 VAL 43 H -0.26 0.73 0.29 -0.55 8.24 8.45 1vveA27 VAL 43 HA -0.17 0.40 0.51 -0.75 4.13 4.11 1vveA27 VAL 43 HB -0.10 -0.13 0.01 -0.04 2.12 1.86 1vveA27 VAL 43 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.80 1vveA27 VAL 43 HG23 -1.61 -0.02 0.18 -0.04 0.95 -0.53 1vveA27 LEU 44 H 0.19 0.29 0.14 -0.55 8.37 8.44 1vveA27 LEU 44 HA -0.02 0.44 0.88 -0.75 4.35 4.89 1vveA27 LEU 44 HB2 -0.02 0.13 -0.20 -0.04 1.64 1.51 1vveA27 LEU 44 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.56 1vveA27 LEU 44 HG -0.10 -0.05 -0.43 -0.04 1.64 1.02 1vveA27 LEU 44 HD13 -0.05 0.00 -0.14 -0.04 0.93 0.71 1vveA27 LEU 44 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.74 1vveA27 CYS 45 H -0.59 0.52 -0.07 -0.55 8.50 7.82 1vveA27 CYS 45 HA -0.67 0.14 0.33 -0.75 4.58 3.62 1vveA27 CYS 45 HB2 -3.60 0.04 -0.15 -0.04 2.97 -0.79 1vveA27 CYS 45 HB3 -1.07 -0.02 -0.17 -0.04 2.97 1.67 1vveA27 SER 46 H -0.24 0.62 0.06 -0.55 8.46 8.36 1vveA27 SER 46 HA -0.16 -0.19 1.04 -0.75 4.49 4.43 1vveA27 SER 46 HB2 -0.11 0.10 -0.08 -0.04 3.95 3.81 1vveA27 SER 46 HB3 -0.08 0.06 0.17 -0.04 3.93 4.04 1vveA27 GLY 47 H -0.13 0.13 0.08 -0.55 8.43 7.96 1vveA27 GLY 47 HA2 -0.06 0.07 0.23 -0.51 4.01 3.74 1vveA27 GLY 47 HA3 -0.06 0.16 0.60 -0.51 4.01 4.20 1vveA27 GLY 48 H -0.15 0.21 -0.18 -0.55 8.43 7.76 1vveA27 GLY 48 HA2 -0.13 0.18 0.19 -0.51 4.01 3.73 1vveA27 GLY 48 HA3 -0.06 0.01 0.37 -0.51 4.01 3.83 1vveA27 GLU 49 H -0.24 -0.06 -0.66 -0.55 8.60 7.09 1vveA27 GLU 49 HA -0.02 0.13 0.70 -0.75 4.29 4.35 1vveA27 GLU 49 HB2 -0.07 0.10 -0.08 -0.04 2.09 1.99 1vveA27 GLU 49 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 1vveA27 GLU 49 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1vveA27 GLU 49 HG3 -0.04 0.24 -0.72 -0.04 2.34 1.77 1vveA27 TRP 50 H 0.14 0.14 -0.02 -0.55 7.97 7.68 1vveA27 TRP 50 HA -0.05 -0.03 0.19 -0.75 4.62 3.97 1vveA27 TRP 50 HB2 -0.01 0.00 0.08 -0.04 3.23 3.26 1vveA27 TRP 50 HB3 -0.03 0.04 -0.08 -0.04 3.23 3.13 1vveA27 TRP 50 HD1 -0.02 0.00 -0.06 -0.04 7.22 7.11 1vveA27 TRP 50 HE1 -0.01 0.24 -0.24 -0.04 10.20 10.15 1vveA27 TRP 50 HE3 -0.15 -0.06 -0.23 -0.04 7.59 7.11 1vveA27 TRP 50 HZ2 0.32 0.21 -0.34 -0.04 7.44 7.58 1vveA27 TRP 50 HZ3 -0.32 -0.08 -0.50 -0.04 7.13 6.19 1vveA27 TRP 50 HH2 -1.05 0.05 -0.41 -0.04 7.19 5.73 1vveA27 SER 51 H 0.16 0.22 0.16 -0.55 8.46 8.45 1vveA27 SER 51 HA 0.07 0.16 0.81 -0.75 4.49 4.77 1vveA27 SER 51 HB2 0.01 0.12 -0.13 -0.04 3.95 3.90 1vveA27 SER 51 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1vveA27 ASP 52 H 0.02 0.10 0.15 -0.55 8.40 8.12 1vveA27 ASP 52 HA -0.00 0.02 0.37 -0.75 4.63 4.26 1vveA27 ASP 52 HB2 -0.01 0.04 -0.29 -0.04 2.71 2.41 1vveA27 ASP 52 HB3 -0.02 -0.00 0.18 -0.04 2.70 2.82 1vveA27 PRO 53 HA -0.20 0.12 0.65 -0.51 4.44 4.50 1vveA27 PRO 53 HB2 0.09 0.14 -0.02 -0.04 2.28 2.45 1vveA27 PRO 53 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 1vveA27 PRO 53 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1vveA27 PRO 53 HG3 0.05 0.02 -0.07 -0.04 2.03 1.99 1vveA27 PRO 53 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1vveA27 PRO 53 HD3 0.02 -0.06 -0.07 -0.04 3.65 3.50 1vveA27 PRO 54 HA -0.01 -0.03 0.61 -0.51 4.44 4.50 1vveA27 PRO 54 HB2 -0.00 0.11 -0.06 -0.04 2.28 2.28 1vveA27 PRO 54 HB3 -0.03 -0.07 -0.21 -0.04 2.02 1.67 1vveA27 PRO 54 HG2 0.14 0.04 -0.02 -0.04 2.03 2.14 1vveA27 PRO 54 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1vveA27 PRO 54 HD2 -0.15 0.03 0.21 -0.04 3.68 3.73 1vveA27 PRO 54 HD3 -0.24 0.20 0.26 -0.04 3.65 3.83 1vveA27 THR 55 H -0.02 1.03 0.40 -0.55 8.28 9.14 1vveA27 THR 55 HA 0.02 0.16 0.84 -0.75 4.39 4.66 1vveA27 THR 55 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 1vveA27 THR 55 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.05 1vveA27 CYS 56 H 0.01 0.10 0.01 -0.55 8.50 8.08 1vveA27 CYS 56 HA 0.02 0.33 0.79 -0.75 4.58 4.97 1vveA27 CYS 56 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.90 1vveA27 CYS 56 HB3 0.19 -0.05 0.14 -0.04 2.97 3.21 1vveA27 GLN 57 H -0.09 0.30 0.05 -0.55 8.47 8.18 1vveA27 GLN 57 HA -0.36 0.20 0.87 -0.75 4.36 4.32 1vveA27 GLN 57 HB2 -0.16 0.11 0.09 -0.04 2.15 2.15 1vveA27 GLN 57 HB3 -0.13 0.01 0.10 -0.04 2.02 1.95 1vveA27 GLN 57 HG2 -0.06 -0.16 -0.12 -0.04 2.40 2.01 1vveA27 GLN 57 HG3 -0.09 0.06 -0.02 -0.04 2.39 2.29 1vveA27 GLN 57 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1vveA27 GLN 57 HE22 -0.07 0.12 0.04 -0.04 7.69 7.73 1vveA27 ILE 58 H -0.31 0.19 0.17 -0.55 8.25 7.75 1vveA27 ILE 58 HA -0.25 0.17 1.01 -0.75 4.18 4.35 1vveA27 ILE 58 HB -0.14 -0.01 0.05 -0.04 1.89 1.74 1vveA27 ILE 58 HG12 -0.25 0.03 -0.01 -0.04 1.49 1.22 1vveA27 ILE 58 HG13 -0.83 -0.06 -0.12 -0.04 1.21 0.15 1vveA27 ILE 58 HG23 -0.08 0.05 0.02 -0.04 0.93 0.87 1vveA27 ILE 58 HD13 -0.17 0.02 0.11 -0.04 0.88 0.79 1vveA27 VAL 59 H -0.06 0.21 0.07 -0.55 8.24 7.91 1vveA27 VAL 59 HA -0.06 0.20 0.76 -0.75 4.13 4.28 1vveA27 VAL 59 HB 0.01 0.31 0.06 -0.04 2.12 2.46 1vveA27 VAL 59 HG13 -0.04 0.04 -0.34 -0.04 0.97 0.59 1vveA27 VAL 59 HG23 0.06 -0.04 -0.23 -0.04 0.95 0.70 1vveA27 LYS 60 H -0.04 0.06 -0.19 -0.55 8.42 7.69 1vveA27 LYS 60 HA 0.00 0.22 0.40 -0.75 4.32 4.18 1vveA27 LYS 60 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.85 1vveA27 LYS 60 HB3 0.03 0.06 0.09 -0.04 1.79 1.92 1vveA27 LYS 60 HG2 0.01 0.11 0.07 -0.04 1.46 1.61 1vveA27 LYS 60 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1vveA27 LYS 60 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1vveA27 LYS 60 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 1vveA27 LYS 60 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1vveA27 LYS 60 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1vveA27 CYS 61 H 0.13 0.04 0.13 -0.55 8.50 8.25 1vveA27 CYS 61 HA -0.15 0.23 0.69 -0.75 4.58 4.60 1vveA27 CYS 61 HB2 -0.00 -0.13 -0.05 -0.04 2.97 2.75 1vveA27 CYS 61 HB3 -0.31 -0.03 -0.20 -0.04 2.97 2.39 1vveA27 PRO 62 HA 0.18 0.15 0.56 -0.51 4.44 4.81 1vveA27 PRO 62 HB2 0.22 0.06 0.02 -0.04 2.28 2.54 1vveA27 PRO 62 HB3 0.11 0.06 0.06 -0.04 2.02 2.21 1vveA27 PRO 62 HG2 0.37 0.02 0.09 -0.04 2.03 2.47 1vveA27 PRO 62 HG3 0.11 0.10 0.08 -0.04 2.03 2.27 1vveA27 PRO 62 HD2 -0.28 0.04 0.02 -0.04 3.68 3.42 1vveA27 PRO 62 HD3 -0.11 0.26 0.03 -0.04 3.65 3.78 1vveA27 HIS 63 H 0.61 0.08 -0.05 -0.55 8.41 8.51 1vveA27 HIS 63 HA 0.58 0.11 0.24 -0.75 4.63 4.81 1vveA27 HIS 63 HB2 0.25 -0.02 -0.66 -0.04 3.26 2.80 1vveA27 HIS 63 HB3 0.19 -0.13 -0.08 -0.04 3.20 3.14 1vveA27 HIS 63 HD2 0.14 -0.09 -0.05 -0.04 6.97 6.92 1vveA27 HIS 63 HE1 0.32 -0.02 0.06 -0.04 7.75 8.07 1vveA27 PRO 64 HA -1.09 0.10 0.47 -0.51 4.44 3.40 1vveA27 PRO 64 HB2 -0.82 0.04 0.13 -0.04 2.28 1.59 1vveA27 PRO 64 HB3 -3.85 0.01 0.02 -0.04 2.02 -1.84 1vveA27 PRO 64 HG2 -0.40 0.00 -0.01 -0.04 2.03 1.58 1vveA27 PRO 64 HG3 -1.19 0.05 -0.02 -0.04 2.03 0.83 1vveA27 PRO 64 HD2 0.10 0.15 -0.00 -0.04 3.68 3.88 1vveA27 PRO 64 HD3 -0.08 0.11 0.01 -0.04 3.65 3.65 1vveA27 THR 65 H -0.03 0.56 -0.00 -0.55 8.28 8.26 1vveA27 THR 65 HA -0.03 0.07 0.50 -0.75 4.39 4.17 1vveA27 THR 65 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1vveA27 THR 65 HG23 0.14 0.01 -0.14 -0.04 1.22 1.18 1vveA27 ILE 66 H -0.03 0.20 0.19 -0.55 8.25 8.05 1vveA27 ILE 66 HA -0.14 0.12 0.32 -0.75 4.18 3.71 1vveA27 ILE 66 HB -0.48 0.29 0.16 -0.04 1.89 1.81 1vveA27 ILE 66 HG12 -0.13 -0.16 -0.51 -0.04 1.49 0.66 1vveA27 ILE 66 HG13 -0.22 0.06 0.16 -0.04 1.21 1.16 1vveA27 ILE 66 HG23 0.03 0.04 -0.46 -0.04 0.93 0.50 1vveA27 ILE 66 HD13 -0.34 -0.03 -0.37 -0.04 0.88 0.10 1vveA27 SER 67 H -0.13 0.26 0.12 -0.55 8.46 8.17 1vveA27 SER 67 HA -0.06 0.07 0.58 -0.75 4.49 4.32 1vveA27 SER 67 HB2 -0.10 0.05 0.06 -0.04 3.95 3.93 1vveA27 SER 67 HB3 -0.10 0.01 0.14 -0.04 3.93 3.94 1vveA27 ASN 68 H -0.02 0.20 0.22 -0.55 8.53 8.37 1vveA27 ASN 68 HA 0.06 0.04 0.34 -0.75 4.76 4.45 1vveA27 ASN 68 HB2 -0.14 0.02 -0.35 -0.04 2.88 2.38 1vveA27 ASN 68 HB3 -0.03 -0.01 0.25 -0.04 2.79 2.95 1vveA27 ASN 68 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.94 1vveA27 ASN 68 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1vveA27 GLY 69 H 0.09 -0.01 -0.27 -0.55 8.43 7.70 1vveA27 GLY 69 HA2 -0.10 -0.05 0.56 -0.51 4.01 3.91 1vveA27 GLY 69 HA3 -0.09 -0.02 0.02 -0.51 4.01 3.41 1vveA27 TYR 70 H 0.10 -0.07 -0.11 -0.55 8.29 7.66 1vveA27 TYR 70 HA 0.09 0.08 0.25 -0.75 4.56 4.23 1vveA27 TYR 70 HB2 -0.08 -0.01 0.14 -0.04 3.06 3.07 1vveA27 TYR 70 HB3 -0.03 -0.09 -0.07 -0.04 2.98 2.74 1vveA27 TYR 70 HD2 -0.02 -0.05 -0.35 -0.04 7.15 6.69 1vveA27 TYR 70 HE2 0.02 -0.07 -0.21 -0.04 6.85 6.55 1vveA27 LEU 71 H 0.20 0.17 0.17 -0.55 8.37 8.37 1vveA27 LEU 71 HA -0.28 0.11 1.13 -0.75 4.35 4.55 1vveA27 LEU 71 HB2 -0.50 -0.14 -0.21 -0.04 1.64 0.75 1vveA27 LEU 71 HB3 -1.45 0.03 -0.63 -0.04 1.64 -0.45 1vveA27 LEU 71 HG -0.54 -0.03 -0.17 -0.04 1.64 0.86 1vveA27 LEU 71 HD13 -0.23 0.03 -0.13 -0.04 0.93 0.56 1vveA27 LEU 71 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.68 1vveA27 SER 72 H -0.08 0.40 0.24 -0.55 8.46 8.47 1vveA27 SER 72 HA 0.12 0.19 0.85 -0.75 4.49 4.90 1vveA27 SER 72 HB2 0.15 0.02 0.04 -0.04 3.95 4.12 1vveA27 SER 72 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 1vveA27 SER 73 H -0.08 0.06 0.13 -0.55 8.46 8.02 1vveA27 SER 73 HA -0.01 0.07 0.38 -0.75 4.49 4.17 1vveA27 SER 73 HB2 -0.07 -0.01 0.26 -0.04 3.95 4.09 1vveA27 SER 73 HB3 -0.10 -0.13 0.29 -0.04 3.93 3.94 1vveA27 GLY 74 H -0.01 0.10 -0.07 -0.55 8.43 7.91 1vveA27 GLY 74 HA2 0.05 0.16 0.50 -0.51 4.01 4.21 1vveA27 GLY 74 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1vveA27 PHE 75 H 0.21 0.21 -0.11 -0.55 8.34 8.09 1vveA27 PHE 75 HA 0.18 0.07 0.46 -0.75 4.62 4.57 1vveA27 PHE 75 HB2 -0.09 0.02 -0.01 -0.04 3.15 3.03 1vveA27 PHE 75 HB3 -0.03 0.02 0.09 -0.04 3.06 3.09 1vveA27 PHE 75 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1vveA27 PHE 75 HE2 -0.61 0.02 -0.09 -0.04 7.38 6.66 1vveA27 PHE 75 HZ 0.13 0.00 -0.07 -0.04 7.32 7.34 1vveA27 LYS 76 H 0.10 0.23 0.14 -0.55 8.42 8.34 1vveA27 LYS 76 HA -0.43 0.07 0.60 -0.75 4.32 3.80 1vveA27 LYS 76 HB2 -0.12 0.03 0.04 -0.04 1.87 1.77 1vveA27 LYS 76 HB3 -0.31 0.10 0.11 -0.04 1.79 1.65 1vveA27 LYS 76 HG2 -0.31 -0.26 -0.03 -0.04 1.46 0.83 1vveA27 LYS 76 HG3 -0.17 -0.02 0.05 -0.04 1.46 1.28 1vveA27 LYS 76 HD2 -0.14 0.11 0.15 -0.04 1.69 1.77 1vveA27 LYS 76 HD3 -0.15 -0.05 0.07 -0.04 1.68 1.50 1vveA27 LYS 76 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 1vveA27 LYS 76 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1vveA27 ARG 77 H -0.47 0.15 0.14 -0.55 8.46 7.72 1vveA27 ARG 77 HA -0.18 0.04 0.28 -0.75 4.34 3.73 1vveA27 ARG 77 HB2 -0.18 -0.04 0.17 -0.04 1.90 1.82 1vveA27 ARG 77 HB3 -0.10 0.03 -0.04 -0.04 1.80 1.65 1vveA27 ARG 77 HG2 0.13 0.04 0.08 -0.04 1.67 1.87 1vveA27 ARG 77 HG3 0.05 0.00 0.07 -0.04 1.67 1.75 1vveA27 ARG 77 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.18 1vveA27 ARG 77 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1vveA27 SER 78 H -0.44 -0.03 -0.64 -0.55 8.46 6.80 1vveA27 SER 78 HA -0.26 0.18 0.92 -0.75 4.49 4.57 1vveA27 SER 78 HB2 -0.16 -0.09 0.03 -0.04 3.95 3.69 1vveA27 SER 78 HB3 -0.11 0.06 -0.00 -0.04 3.93 3.84 1vveA27 TYR 79 H 0.02 0.06 0.14 -0.55 8.29 7.96 1vveA27 TYR 79 HA 0.00 0.18 0.89 -0.75 4.56 4.87 1vveA27 TYR 79 HB2 -0.30 0.07 0.07 -0.04 3.06 2.86 1vveA27 TYR 79 HB3 -0.09 -0.08 0.20 -0.04 2.98 2.97 1vveA27 TYR 79 HD2 0.22 -0.06 -0.05 -0.04 7.15 7.22 1vveA27 TYR 79 HE2 0.34 -0.06 -0.22 -0.04 6.85 6.87 1vveA27 SER 80 H 0.02 -0.03 0.14 -0.55 8.46 8.03 1vveA27 SER 80 HA 0.00 0.26 0.52 -0.75 4.49 4.52 1vveA27 SER 80 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 1vveA27 SER 80 HB3 0.04 0.14 -0.32 -0.04 3.93 3.75 1vveA27 TYR 81 H 0.15 0.04 0.13 -0.55 8.29 8.06 1vveA27 TYR 81 HA -0.08 0.44 0.52 -0.75 4.56 4.69 1vveA27 TYR 81 HB2 -0.04 -0.06 -0.05 -0.04 3.06 2.86 1vveA27 TYR 81 HB3 -0.03 -0.09 -0.00 -0.04 2.98 2.82 1vveA27 TYR 81 HD2 -0.01 -0.06 0.01 -0.04 7.15 7.05 1vveA27 TYR 81 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 1vveA27 ASN 82 H -0.11 -0.26 0.03 -0.55 8.53 7.64 1vveA27 ASN 82 HA -0.32 0.18 0.43 -0.75 4.76 4.29 1vveA27 ASN 82 HB2 -0.37 -0.10 -0.31 -0.04 2.88 2.06 1vveA27 ASN 82 HB3 -0.15 -0.03 -0.05 -0.04 2.79 2.53 1vveA27 ASN 82 HD21 -0.13 -0.06 0.06 -0.04 7.03 6.86 1vveA27 ASN 82 HD22 -0.17 0.01 0.03 -0.04 7.74 7.57 1vveA27 ASP 83 H -0.02 -0.16 0.10 -0.55 8.40 7.77 1vveA27 ASP 83 HA 0.11 0.10 0.44 -0.75 4.63 4.52 1vveA27 ASP 83 HB2 0.14 -0.22 0.28 -0.04 2.71 2.87 1vveA27 ASP 83 HB3 0.41 -0.00 0.26 -0.04 2.70 3.33 1vveA27 ASN 84 H 0.08 0.26 0.47 -0.55 8.53 8.79 1vveA27 ASN 84 HA 0.20 0.18 0.65 -0.75 4.76 5.03 1vveA27 ASN 84 HB2 0.04 0.07 0.10 -0.04 2.88 3.04 1vveA27 ASN 84 HB3 0.03 -0.09 0.17 -0.04 2.79 2.86 1vveA27 ASN 84 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1vveA27 ASN 84 HD22 0.00 -0.03 -0.18 -0.04 7.74 7.49 1vveA27 VAL 85 H 0.01 1.01 0.36 -0.55 8.24 9.08 1vveA27 VAL 85 HA -0.18 0.00 0.89 -0.75 4.13 4.09 1vveA27 VAL 85 HB -0.85 -0.01 -0.12 -0.04 2.12 1.10 1vveA27 VAL 85 HG13 -0.23 0.02 -0.26 -0.04 0.97 0.45 1vveA27 VAL 85 HG23 -0.93 -0.00 0.03 -0.04 0.95 0.01 1vveA27 ASP 86 H -0.20 0.04 0.15 -0.55 8.40 7.84 1vveA27 ASP 86 HA -0.14 0.22 0.86 -0.75 4.63 4.81 1vveA27 ASP 86 HB2 -0.09 -0.04 0.20 -0.04 2.71 2.73 1vveA27 ASP 86 HB3 -0.10 -0.09 0.15 -0.04 2.70 2.62 1vveA27 PHE 87 H 0.00 0.79 0.35 -0.55 8.34 8.93 1vveA27 PHE 87 HA -0.21 0.12 0.70 -0.75 4.62 4.48 1vveA27 PHE 87 HB2 -0.13 -0.08 0.20 -0.04 3.15 3.09 1vveA27 PHE 87 HB3 -0.19 -0.07 -0.14 -0.04 3.06 2.62 1vveA27 PHE 87 HD2 -0.17 0.02 -0.34 -0.04 7.28 6.75 1vveA27 PHE 87 HE2 -0.27 0.09 -0.13 -0.04 7.38 7.03 1vveA27 PHE 87 HZ -0.66 -0.12 -0.06 -0.04 7.32 6.43 1vveA27 LYS 88 H -0.47 0.92 0.16 -0.55 8.42 8.48 1vveA27 LYS 88 HA -0.16 0.06 0.82 -0.75 4.32 4.27 1vveA27 LYS 88 HB2 -0.48 -0.14 -0.06 -0.04 1.87 1.14 1vveA27 LYS 88 HB3 -0.72 0.05 0.08 -0.04 1.79 1.16 1vveA27 LYS 88 HG2 -0.06 0.02 0.00 -0.04 1.46 1.38 1vveA27 LYS 88 HG3 0.01 -0.10 -0.06 -0.04 1.46 1.26 1vveA27 LYS 88 HD2 0.19 -0.04 -0.04 -0.04 1.69 1.76 1vveA27 LYS 88 HD3 0.07 0.14 -0.06 -0.04 1.68 1.80 1vveA27 LYS 88 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1vveA27 LYS 88 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1vveA27 CYS 89 H -0.10 0.09 -0.09 -0.55 8.50 7.85 1vveA27 CYS 89 HA -0.06 -0.08 0.40 -0.75 4.58 4.08 1vveA27 CYS 89 HB2 -0.03 -0.05 0.08 -0.04 2.97 2.93 1vveA27 CYS 89 HB3 0.02 0.03 -0.12 -0.04 2.97 2.86 1vveA27 LYS 90 H 0.08 0.54 0.28 -0.55 8.42 8.76 1vveA27 LYS 90 HA 0.30 0.01 0.27 -0.75 4.32 4.14 1vveA27 LYS 90 HB2 0.22 0.24 0.24 -0.04 1.87 2.53 1vveA27 LYS 90 HB3 0.31 -0.03 0.11 -0.04 1.79 2.14 1vveA27 LYS 90 HG2 0.25 0.03 -0.07 -0.04 1.46 1.63 1vveA27 LYS 90 HG3 0.14 -0.25 -0.02 -0.04 1.46 1.28 1vveA27 LYS 90 HD2 0.10 -0.07 0.02 -0.04 1.69 1.70 1vveA27 LYS 90 HD3 0.18 0.04 0.01 -0.04 1.68 1.86 1vveA27 LYS 90 HE2 0.14 0.04 -0.04 -0.04 2.99 3.09 1vveA27 LYS 90 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 1vveA27 TYR 91 H 0.44 0.19 -0.06 -0.55 8.29 8.31 1vveA27 TYR 91 HA 0.01 0.10 0.48 -0.75 4.56 4.40 1vveA27 TYR 91 HB2 0.06 0.03 -0.52 -0.04 3.06 2.59 1vveA27 TYR 91 HB3 -0.02 -0.03 -0.10 -0.04 2.98 2.79 1vveA27 TYR 91 HD2 -0.01 0.17 0.06 -0.04 7.15 7.32 1vveA27 TYR 91 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.81 1vveA27 GLY 92 H -0.56 0.16 0.10 -0.55 8.43 7.58 1vveA27 GLY 92 HA2 -0.31 0.00 0.33 -0.51 4.01 3.53 1vveA27 GLY 92 HA3 -0.41 0.04 0.40 -0.51 4.01 3.53 1vveA27 TYR 93 H -0.11 0.11 -0.16 -0.55 8.29 7.58 1vveA27 TYR 93 HA -0.03 0.29 0.71 -0.75 4.56 4.77 1vveA27 TYR 93 HB2 -0.02 -0.15 -0.34 -0.04 3.06 2.51 1vveA27 TYR 93 HB3 -0.03 -0.14 -0.30 -0.04 2.98 2.48 1vveA27 TYR 93 HD2 0.01 -0.20 -0.35 -0.04 7.15 6.57 1vveA27 TYR 93 HE2 0.03 -0.13 -0.03 -0.04 6.85 6.67 1vveA27 LYS 94 H 0.12 0.90 0.26 -0.55 8.42 9.15 1vveA27 LYS 94 HA 0.00 0.15 0.91 -0.75 4.32 4.63 1vveA27 LYS 94 HB2 0.02 0.06 -0.01 -0.04 1.87 1.90 1vveA27 LYS 94 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 1vveA27 LYS 94 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1vveA27 LYS 94 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.34 1vveA27 LYS 94 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1vveA27 LYS 94 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.60 1vveA27 LYS 94 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1vveA27 LYS 94 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 1vveA27 LEU 95 H -0.02 0.19 -0.01 -0.55 8.37 7.99 1vveA27 LEU 95 HA -0.07 -0.01 -0.23 -0.75 4.35 3.28 1vveA27 LEU 95 HB2 -0.03 0.01 0.07 -0.04 1.64 1.64 1vveA27 LEU 95 HB3 -0.07 -0.04 -0.22 -0.04 1.64 1.27 1vveA27 LEU 95 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 1vveA27 LEU 95 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.83 1vveA27 LEU 95 HD23 -0.10 0.01 -0.31 -0.04 0.89 0.45 1vveA27 SER 96 H -0.07 1.08 0.48 -0.55 8.46 9.41 1vveA27 SER 96 HA -0.04 0.05 0.50 -0.75 4.49 4.25 1vveA27 SER 96 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1vveA27 SER 96 HB3 -0.06 0.17 0.39 -0.04 3.93 4.39 1vveA27 GLY 97 H -0.04 0.32 0.10 -0.55 8.43 8.27 1vveA27 GLY 97 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.75 1vveA27 GLY 97 HA3 -0.08 0.21 0.61 -0.51 4.01 4.24 1vveA27 SER 98 H -0.10 0.13 -0.16 -0.55 8.46 7.78 1vveA27 SER 98 HA -0.00 0.08 0.68 -0.75 4.49 4.49 1vveA27 SER 98 HB2 -0.00 0.05 -0.50 -0.04 3.95 3.45 1vveA27 SER 98 HB3 0.03 0.05 -0.17 -0.04 3.93 3.80 1vveA27 SER 99 H 0.02 0.20 0.10 -0.55 8.46 8.24 1vveA27 SER 99 HA 0.11 0.06 0.49 -0.75 4.49 4.39 1vveA27 SER 99 HB2 0.02 0.11 0.19 -0.04 3.95 4.23 1vveA27 SER 99 HB3 0.01 -0.02 0.15 -0.04 3.93 4.04 1vveA27 SER 100 H 0.09 0.04 -0.57 -0.55 8.46 7.47 1vveA27 SER 100 HA 0.02 0.17 0.82 -0.75 4.49 4.75 1vveA27 SER 100 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1vveA27 SER 100 HB3 0.02 -0.03 -0.23 -0.04 3.93 3.65 1vveA27 SER 101 H 0.11 0.51 0.12 -0.55 8.46 8.65 1vveA27 SER 101 HA 0.17 0.23 0.74 -0.75 4.49 4.87 1vveA27 SER 101 HB2 0.32 -0.09 -0.09 -0.04 3.95 4.05 1vveA27 SER 101 HB3 0.33 0.09 -0.36 -0.04 3.93 3.95 1vveA27 THR 102 H 0.26 0.72 0.06 -0.55 8.28 8.77 1vveA27 THR 102 HA 0.43 0.18 0.58 -0.75 4.39 4.83 1vveA27 THR 102 HB 0.03 0.05 -0.08 -0.04 4.32 4.28 1vveA27 THR 102 HG23 -0.03 -0.01 -0.40 -0.04 1.22 0.73 1vveA27 CYS 103 H -0.09 0.31 -0.16 -0.55 8.50 8.01 1vveA27 CYS 103 HA -0.83 0.27 0.54 -0.75 4.58 3.80 1vveA27 CYS 103 HB2 -1.64 -0.02 0.09 -0.04 2.97 1.37 1vveA27 CYS 103 HB3 -0.37 -0.42 0.09 -0.04 2.97 2.23 1vveA27 SER 104 H -0.14 0.15 0.48 -0.55 8.46 8.40 1vveA27 SER 104 HA -0.05 0.18 0.34 -0.75 4.49 4.21 1vveA27 SER 104 HB2 -0.03 -0.01 0.19 -0.04 3.95 4.06 1vveA27 SER 104 HB3 -0.00 -0.17 0.04 -0.04 3.93 3.75 1vveA27 PRO 105 HA 0.09 0.14 0.46 -0.51 4.44 4.63 1vveA27 PRO 105 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1vveA27 PRO 105 HB3 0.09 0.03 0.04 -0.04 2.02 2.13 1vveA27 PRO 105 HG2 0.08 0.02 -0.00 -0.04 2.03 2.09 1vveA27 PRO 105 HG3 0.30 0.05 0.09 -0.04 2.03 2.43 1vveA27 PRO 105 HD2 0.09 0.07 0.16 -0.04 3.68 3.95 1vveA27 PRO 105 HD3 0.23 0.25 0.26 -0.04 3.65 4.35 1vveA27 GLY 106 H -0.02 0.07 -0.84 -0.55 8.43 7.10 1vveA27 GLY 106 HA2 -0.03 0.23 0.85 -0.51 4.01 4.55 1vveA27 GLY 106 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.64 1vveA27 ASN 107 H -0.06 0.21 -0.18 -0.55 8.53 7.95 1vveA27 ASN 107 HA -0.10 0.38 0.18 -0.75 4.76 4.47 1vveA27 ASN 107 HB2 -0.05 -0.03 -0.52 -0.04 2.88 2.23 1vveA27 ASN 107 HB3 -0.04 0.01 0.45 -0.04 2.79 3.17 1vveA27 ASN 107 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 1vveA27 ASN 107 HD22 -0.01 -0.13 -0.22 -0.04 7.74 7.34 1vveA27 THR 108 H -0.22 0.29 0.06 -0.55 8.28 7.86 1vveA27 THR 108 HA -0.17 0.04 0.41 -0.75 4.39 3.92 1vveA27 THR 108 HB -0.01 -0.06 -0.18 -0.04 4.32 4.03 1vveA27 THR 108 HG23 -0.01 0.01 0.12 -0.04 1.22 1.30 1vveA27 TRP 109 H 0.11 0.17 0.03 -0.55 7.97 7.73 1vveA27 TRP 109 HA -0.02 0.12 0.48 -0.75 4.62 4.45 1vveA27 TRP 109 HB2 -0.00 -0.04 0.15 -0.04 3.23 3.30 1vveA27 TRP 109 HB3 0.03 0.10 0.00 -0.04 3.23 3.32 1vveA27 TRP 109 HD1 -0.01 0.07 -0.26 -0.04 7.22 6.99 1vveA27 TRP 109 HE1 -0.33 -0.10 -0.23 -0.04 10.20 9.51 1vveA27 TRP 109 HE3 -0.01 0.05 -0.47 -0.04 7.59 7.12 1vveA27 TRP 109 HZ2 -2.41 0.03 -0.08 -0.04 7.44 4.94 1vveA27 TRP 109 HZ3 -0.06 0.15 0.00 -0.04 7.13 7.18 1vveA27 TRP 109 HH2 -0.11 0.09 0.01 -0.04 7.19 7.14 1vveA27 LYS 110 H 0.11 0.37 0.12 -0.55 8.42 8.46 1vveA27 LYS 110 HA 0.10 -0.04 0.54 -0.75 4.32 4.17 1vveA27 LYS 110 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 1vveA27 LYS 110 HB3 0.04 0.00 -0.01 -0.04 1.79 1.79 1vveA27 LYS 110 HG2 0.05 -0.09 -0.66 -0.04 1.46 0.72 1vveA27 LYS 110 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.24 1vveA27 LYS 110 HD2 0.03 0.02 -0.06 -0.04 1.69 1.63 1vveA27 LYS 110 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.55 1vveA27 LYS 110 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.79 1vveA27 LYS 110 HE3 0.01 0.01 -0.08 -0.04 2.99 2.90 1vveA27 PRO 111 HA 0.05 0.00 0.34 -0.51 4.44 4.33 1vveA27 PRO 111 HB2 0.03 0.11 -0.05 -0.04 2.28 2.33 1vveA27 PRO 111 HB3 0.03 -0.01 0.09 -0.04 2.02 2.10 1vveA27 PRO 111 HG2 0.06 0.05 -0.09 -0.04 2.03 2.01 1vveA27 PRO 111 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1vveA27 PRO 111 HD2 0.10 0.11 0.38 -0.04 3.68 4.23 1vveA27 PRO 111 HD3 0.06 0.08 0.23 -0.04 3.65 3.97 1vveA27 GLU 112 H 0.03 0.00 0.11 -0.55 8.60 8.20 1vveA27 GLU 112 HA 0.06 0.06 0.44 -0.75 4.29 4.09 1vveA27 GLU 112 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1vveA27 GLU 112 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1vveA27 GLU 112 HG2 -0.01 -0.13 0.02 -0.04 2.34 2.19 1vveA27 GLU 112 HG3 -0.04 0.15 -0.15 -0.04 2.34 2.25 1vveA27 LEU 113 H -0.00 -0.01 0.20 -0.55 8.37 8.01 1vveA27 LEU 113 HA -0.40 0.06 0.35 -0.75 4.35 3.60 1vveA27 LEU 113 HB2 -0.14 -0.15 0.17 -0.04 1.64 1.48 1vveA27 LEU 113 HB3 -0.40 0.10 0.02 -0.04 1.64 1.32 1vveA27 LEU 113 HG -0.50 0.24 -0.05 -0.04 1.64 1.29 1vveA27 LEU 113 HD13 -0.16 -0.02 0.00 -0.04 0.93 0.71 1vveA27 LEU 113 HD23 -0.07 -0.09 0.11 -0.04 0.89 0.80 1vveA27 PRO 114 HA -0.19 -0.02 0.18 -0.51 4.44 3.90 1vveA27 PRO 114 HB2 -0.21 -0.12 -0.32 -0.04 2.28 1.58 1vveA27 PRO 114 HB3 -0.16 -0.09 -0.39 -0.04 2.02 1.33 1vveA27 PRO 114 HG2 -0.92 -0.09 -0.12 -0.04 2.03 0.86 1vveA27 PRO 114 HG3 -0.31 0.14 0.07 -0.04 2.03 1.88 1vveA27 PRO 114 HD2 -2.22 0.08 0.13 -0.04 3.68 1.63 1vveA27 PRO 114 HD3 -0.73 0.27 0.16 -0.04 3.65 3.30 1vveA27 LYS 115 H -0.13 0.13 -0.33 -0.55 8.42 7.53 1vveA27 LYS 115 HA -0.16 0.06 0.88 -0.75 4.32 4.35 1vveA27 LYS 115 HB2 -0.10 0.15 -0.02 -0.04 1.87 1.85 1vveA27 LYS 115 HB3 -0.08 -0.05 0.29 -0.04 1.79 1.90 1vveA27 LYS 115 HG2 -0.09 -0.04 -0.14 -0.04 1.46 1.16 1vveA27 LYS 115 HG3 -0.11 -0.04 -0.02 -0.04 1.46 1.25 1vveA27 LYS 115 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 1vveA27 LYS 115 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1vveA27 LYS 115 HE2 -0.09 -0.09 -0.01 -0.04 2.99 2.76 1vveA27 LYS 115 HE3 -0.09 0.11 -0.08 -0.04 2.99 2.90 1vveA27 CYS 116 H -0.14 0.24 -0.05 -0.55 8.50 8.01 1vveA27 CYS 116 HA -0.05 -0.10 0.07 -0.75 4.58 3.75 1vveA27 CYS 116 HB2 -0.09 -0.10 -0.11 -0.04 2.97 2.62 1vveA27 CYS 116 HB3 -0.20 0.07 0.20 -0.04 2.97 3.00 1vveA27 VAL 117 H -0.02 0.39 0.25 -0.55 8.24 8.30 1vveA27 VAL 117 HA -0.14 0.19 0.82 -0.75 4.13 4.25 1vveA27 VAL 117 HB -0.00 -0.13 0.14 -0.04 2.12 2.08 1vveA27 VAL 117 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1vveA27 VAL 117 HG23 -0.02 0.03 0.24 -0.04 0.95 1.16 1vveA27 ARG 118 H 0.07 0.12 0.10 -0.55 8.46 8.19 1vveA27 ARG 118 HA 0.19 0.22 0.83 -0.75 4.34 4.83 1vveA27 ARG 118 HB2 0.13 -0.00 0.09 -0.04 1.90 2.08 1vveA27 ARG 118 HB3 0.46 0.25 0.01 -0.04 1.80 2.48 1vveA27 ARG 118 HG2 0.22 0.02 -0.02 -0.04 1.67 1.85 1vveA27 ARG 118 HG3 0.11 -0.04 0.12 -0.04 1.67 1.82 1vveA27 ARG 118 HD2 0.10 -0.02 0.04 -0.04 3.22 3.29 1vveA27 ARG 118 HD3 0.18 0.04 0.03 -0.04 3.22 3.44